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Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling

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Title
Closed-loop optimization of general reaction conditions for heteroaryl Suzuki-Miyaura coupling
Author(s)
Angello, Nicholas H.; Rathore, Vandana; Beker, Wiktor; Wołos, Agnieszka; Jira, Edward R.; Roszak, Rafał; Wu, Tony C.; Schroeder, Charles M.; Aspuru-Guzik, Alán; Bartosz A. Grzybowski; Burke, Martin D.
Publication Date
2022-10
Journal
Science, v.378, no.6618, pp.399 - 405
Publisher
NLM (Medline)
Abstract
General conditions for organic reactions are important but rare, and efforts to identify them usually consider only narrow regions of chemical space. Discovering more general reaction conditions requires considering vast regions of chemical space derived from a large matrix of substrates crossed with a high-dimensional matrix of reaction conditions, rendering exhaustive experimentation impractical. Here, we report a simple closed-loop workflow that leverages data-guided matrix down-selection, uncertainty-minimizing machine learning, and robotic experimentation to discover general reaction conditions. Application to the challenging and consequential problem of heteroaryl Suzuki-Miyaura cross-coupling identified conditions that double the average yield relative to a widely used benchmark that was previously developed using traditional approaches. This study provides a practical road map for solving multidimensional chemical optimization problems with large search spaces.
URI
https://pr.ibs.re.kr/handle/8788114/12647
DOI
10.1126/science.adc8743
ISSN
0036-8075
Appears in Collections:
Center for Soft and Living Matter(첨단연성물질 연구단) > 1. Journal Papers (저널논문)
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